REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k2j_1_A DATA FIRST_RESID 8 DATA SEQUENCE KKDEHKQQGE LYMWDSIDQK WTRHYCAIAD AKLSFSDDIE QTMEEDNPLG DATA SEQUENCE SLCRGILDLN TYNVVKAPQG KNQKSFVFIL EPKQQGDPPV EFATDRVEEL DATA SEQUENCE FEWFQSIREI TWKIDTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 8 K C 0.000 176.595 176.600 -0.009 0.000 0.988 8 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 8 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 9 K N 2.478 122.874 120.400 -0.007 0.000 2.527 9 K HA 0.274 4.588 4.320 -0.009 0.000 0.260 9 K C -2.002 174.595 176.600 -0.004 0.000 0.937 9 K CA -0.947 55.336 56.287 -0.007 0.000 0.826 9 K CB 2.011 34.508 32.500 -0.005 0.000 1.359 9 K HN 0.151 8.398 8.250 -0.006 0.000 0.434 10 D N 2.393 122.790 120.400 -0.004 0.000 2.936 10 D HA 0.129 4.773 4.640 0.007 0.000 0.238 10 D C -0.897 175.413 176.300 0.016 0.000 1.248 10 D CA 0.175 54.177 54.000 0.004 0.000 0.903 10 D CB 1.850 42.648 40.800 -0.003 0.000 1.544 10 D HN 0.108 8.474 8.370 -0.007 0.000 0.543 11 E N 2.063 122.279 120.200 0.027 0.000 2.249 11 E HA 0.228 4.591 4.350 0.020 0.000 0.280 11 E C -1.047 175.606 176.600 0.088 0.000 1.016 11 E CA -0.216 56.202 56.400 0.031 0.000 0.830 11 E CB 0.996 30.699 29.700 0.006 0.000 1.081 11 E HN 0.249 8.623 8.360 0.023 0.000 0.395 12 H N 0.484 119.523 119.070 -0.052 0.000 3.079 12 H HA 0.115 4.646 4.556 -0.042 0.000 0.356 12 H C -1.502 173.780 175.328 -0.077 0.000 1.221 12 H CA 0.043 56.058 56.048 -0.054 0.000 1.185 12 H CB 1.400 31.132 29.762 -0.050 0.000 1.882 12 H HN 0.118 8.432 8.280 0.056 0.000 0.543 13 K N 4.135 124.189 120.400 -0.576 0.000 2.489 13 K HA -0.072 4.105 4.320 -0.239 0.000 0.278 13 K C -0.520 175.964 176.600 -0.194 0.000 1.000 13 K CA 0.889 56.969 56.287 -0.346 0.000 1.012 13 K CB 0.455 32.737 32.500 -0.362 0.000 0.903 13 K HN 0.209 7.808 8.250 -1.085 0.000 0.485 14 Q N 4.122 123.784 119.800 -0.231 0.000 2.390 14 Q HA 0.077 4.265 4.340 -0.253 0.000 0.249 14 Q C -1.497 174.270 176.000 -0.389 0.000 0.996 14 Q CA -0.363 55.227 55.803 -0.355 0.000 0.899 14 Q CB -0.028 28.377 28.738 -0.555 0.000 1.216 14 Q HN 0.440 8.568 8.270 -0.236 0.000 0.465 15 Q N 5.551 125.228 119.800 -0.205 0.000 2.397 15 Q HA 0.183 4.546 4.340 0.038 0.000 0.275 15 Q C -0.820 175.269 176.000 0.148 0.000 1.090 15 Q CA -0.981 54.807 55.803 -0.025 0.000 0.809 15 Q CB 4.450 33.183 28.738 -0.009 0.000 1.362 15 Q HN 0.219 8.409 8.270 -0.134 0.000 0.431 16 G N 1.345 110.320 108.800 0.291 0.000 2.498 16 G HA2 0.088 4.115 3.960 0.113 0.000 0.181 16 G HA3 0.088 4.324 3.960 0.461 0.000 0.181 16 G C -2.783 172.086 174.900 -0.051 0.000 1.169 16 G CA 0.486 45.727 45.100 0.236 0.000 0.992 16 G HN 0.310 8.737 8.290 0.228 0.000 0.490 17 E N -1.142 119.010 120.200 -0.079 0.000 2.244 17 E HA 0.875 5.213 4.350 -0.275 -0.153 0.266 17 E C -1.282 174.978 176.600 -0.567 0.000 0.914 17 E CA -1.175 55.064 56.400 -0.269 0.000 0.794 17 E CB 3.286 32.908 29.700 -0.130 0.000 1.210 17 E HN -0.067 8.332 8.360 0.064 0.000 0.414 18 L N -0.812 120.072 121.223 -0.566 0.000 2.510 18 L HA 0.288 4.359 4.340 -0.447 0.000 0.252 18 L C -2.277 174.381 176.870 -0.353 0.000 1.091 18 L CA -0.587 53.940 54.840 -0.523 0.000 0.888 18 L CB 4.628 46.277 42.059 -0.684 0.000 1.507 18 L HN 0.483 8.465 8.230 -0.413 0.000 0.407 19 Y N -3.326 117.027 120.300 0.088 0.000 2.425 19 Y HA 0.593 5.578 4.550 0.459 -0.159 0.344 19 Y C -0.646 175.495 175.900 0.402 0.000 0.969 19 Y CA -1.773 56.531 58.100 0.339 0.000 1.052 19 Y CB 3.266 41.911 38.460 0.309 0.000 1.215 19 Y HN -0.411 8.027 8.280 0.264 0.000 0.451 20 M N -0.184 119.671 119.600 0.426 0.000 2.393 20 M HA 0.453 5.143 4.480 0.055 -0.177 0.299 20 M C -1.145 175.067 176.300 -0.147 0.000 1.103 20 M CA -1.162 54.106 55.300 -0.052 0.000 0.910 20 M CB 4.747 36.894 32.600 -0.754 0.000 1.659 20 M HN 0.246 8.864 8.290 0.546 0.000 0.445 21 W N 5.550 126.445 121.300 -0.675 0.000 2.347 21 W HA -0.311 3.377 4.660 -1.620 0.000 0.333 21 W C -1.226 174.977 176.519 -0.527 0.000 1.383 21 W CA 0.473 57.231 57.345 -0.977 0.000 1.283 21 W CB 0.459 29.468 29.460 -0.751 0.000 1.253 21 W HN -0.052 8.035 8.180 -0.154 0.000 0.563 22 D N 9.946 129.597 120.400 -1.247 0.000 2.464 22 D HA 0.306 4.499 4.640 -0.746 0.000 0.243 22 D C 0.109 175.581 176.300 -1.380 0.000 1.104 22 D CA -0.275 53.127 54.000 -0.996 0.000 0.883 22 D CB 1.325 41.819 40.800 -0.509 0.000 1.050 22 D HN -0.402 7.164 8.370 -1.341 0.000 0.524 23 S N 2.254 117.237 115.700 -1.196 0.000 2.555 23 S HA -0.173 3.717 4.470 -0.966 0.000 0.230 23 S C 0.575 174.925 174.600 -0.417 0.000 0.978 23 S CA 2.707 60.449 58.200 -0.764 0.000 0.934 23 S CB -0.077 62.935 63.200 -0.314 0.000 0.766 23 S HN 0.500 8.231 8.310 -0.966 0.000 0.533 24 I N 0.197 120.538 120.570 -0.382 0.000 2.252 24 I HA -0.203 3.865 4.170 -0.170 0.000 0.245 24 I C 0.224 176.220 176.117 -0.202 0.000 1.102 24 I CA 2.499 63.663 61.300 -0.226 0.000 1.385 24 I CB 0.225 38.119 38.000 -0.178 0.000 1.064 24 I HN -0.323 7.529 8.210 -0.463 0.080 0.414 25 D N -4.116 116.125 120.400 -0.265 0.000 2.500 25 D HA 0.203 4.764 4.640 -0.132 0.000 0.217 25 D C -1.514 174.651 176.300 -0.224 0.000 1.159 25 D CA -0.443 53.443 54.000 -0.190 0.000 0.828 25 D CB 1.571 42.285 40.800 -0.143 0.000 1.039 25 D HN -0.686 7.464 8.370 -0.367 0.000 0.512 26 Q N -3.095 116.447 119.800 -0.430 0.000 2.453 26 Q HA -0.435 3.229 4.340 -1.241 -0.069 0.350 26 Q C -1.425 174.442 176.000 -0.220 0.000 1.447 26 Q CA 1.508 57.037 55.803 -0.457 0.000 0.968 26 Q CB -2.734 26.017 28.738 0.021 0.000 1.175 26 Q HN -0.015 7.835 8.270 -0.545 0.094 0.354 27 K N -4.460 115.661 120.400 -0.465 0.000 2.680 27 K HA 0.381 4.799 4.320 0.164 0.000 0.295 27 K C -2.396 174.089 176.600 -0.192 0.000 1.052 27 K CA -1.653 54.583 56.287 -0.084 0.000 0.863 27 K CB 2.737 35.234 32.500 -0.004 0.000 1.549 27 K HN -0.523 7.143 8.250 -0.972 0.000 0.391 28 W N 0.332 121.741 121.300 0.182 0.000 2.329 28 W HA 0.437 5.254 4.660 0.262 0.000 0.312 28 W C -0.289 176.371 176.519 0.234 0.000 1.054 28 W CA -1.125 56.365 57.345 0.241 0.000 1.245 28 W CB 1.339 30.935 29.460 0.227 0.000 1.255 28 W HN 0.057 8.475 8.180 0.397 0.000 0.436 29 T N -1.743 113.035 114.554 0.374 0.000 2.948 29 T HA 0.370 4.998 4.350 0.149 -0.188 0.285 29 T C -1.403 173.266 174.700 -0.052 0.000 1.019 29 T CA -2.517 59.648 62.100 0.108 0.000 1.013 29 T CB 3.358 72.140 68.868 -0.143 0.000 1.117 29 T HN 0.075 8.539 8.240 0.373 0.000 0.533 30 R N 1.735 122.065 120.500 -0.282 0.000 2.254 30 R HA 0.322 4.222 4.340 -0.733 0.000 0.318 30 R C -1.155 174.838 176.300 -0.511 0.000 1.031 30 R CA -0.650 55.178 56.100 -0.454 0.000 0.905 30 R CB 0.934 31.080 30.300 -0.257 0.000 1.050 30 R HN 0.428 8.579 8.270 -0.197 0.000 0.456 31 H N 5.780 124.725 119.070 -0.208 0.000 2.572 31 H HA 0.360 4.934 4.556 0.030 0.000 0.359 31 H C -1.555 173.761 175.328 -0.020 0.000 1.134 31 H CA -1.537 54.486 56.048 -0.043 0.000 1.187 31 H CB 3.814 33.578 29.762 0.003 0.000 1.597 31 H HN 0.377 8.503 8.280 -0.256 0.000 0.524 32 Y N 5.160 125.508 120.300 0.080 0.000 2.600 32 Y HA 0.187 4.843 4.550 0.006 -0.101 0.351 32 Y C -0.873 175.086 175.900 0.099 0.000 1.042 32 Y CA -0.073 58.058 58.100 0.051 0.000 1.333 32 Y CB -1.204 37.284 38.460 0.046 0.000 1.172 32 Y HN 0.575 9.052 8.280 0.328 0.000 0.517 33 C N 7.402 126.554 119.300 -0.246 0.000 2.362 33 C HA 0.574 5.265 4.460 0.053 -0.199 0.363 33 C C -1.628 173.313 174.990 -0.081 0.000 1.220 33 C CA -0.822 58.127 59.018 -0.116 0.000 2.379 33 C CB 3.101 30.666 27.740 -0.292 0.000 2.351 33 C HN -0.136 7.900 8.230 -0.323 0.000 0.582 34 A N 0.173 123.066 122.820 0.122 0.000 2.511 34 A HA 0.320 4.725 4.320 0.142 0.000 0.292 34 A C -2.158 175.484 177.584 0.097 0.000 1.045 34 A CA 0.045 52.139 52.037 0.095 0.000 0.870 34 A CB 2.258 21.257 19.000 -0.002 0.000 1.361 34 A HN 0.240 8.488 8.150 0.164 0.000 0.396 35 I N 3.597 124.193 120.570 0.044 0.000 2.371 35 I HA 0.499 4.881 4.170 0.048 -0.184 0.290 35 I C -0.792 175.308 176.117 -0.029 0.000 1.028 35 I CA -0.358 60.945 61.300 0.004 0.000 1.345 35 I CB 0.855 38.818 38.000 -0.061 0.000 1.407 35 I HN -0.255 7.948 8.210 -0.012 0.000 0.501 36 A N 7.745 130.560 122.820 -0.008 0.000 2.335 36 A HA 0.420 4.717 4.320 -0.039 0.000 0.304 36 A C -0.904 176.672 177.584 -0.014 0.000 1.118 36 A CA -1.304 50.722 52.037 -0.018 0.000 0.757 36 A CB 2.101 21.099 19.000 -0.002 0.000 1.188 36 A HN 0.688 8.845 8.150 0.013 0.000 0.460 37 D N 2.439 122.823 120.400 -0.027 0.000 4.473 37 D HA -0.476 4.149 4.640 -0.026 0.000 0.201 37 D C -0.125 176.169 176.300 -0.011 0.000 0.853 37 D CA 2.857 56.846 54.000 -0.018 0.000 1.930 37 D CB -0.866 39.929 40.800 -0.007 0.000 1.102 37 D HN 0.777 9.122 8.370 -0.042 0.000 0.417 38 A N 0.118 122.940 122.820 0.003 0.000 2.665 38 A HA 0.081 4.404 4.320 0.006 0.000 0.268 38 A C -1.418 176.184 177.584 0.029 0.000 1.044 38 A CA 0.161 52.207 52.037 0.014 0.000 0.993 38 A CB 2.122 21.134 19.000 0.020 0.000 1.229 38 A HN 0.055 8.189 8.150 0.008 0.021 0.576 39 K N -1.014 119.403 120.400 0.029 0.000 2.350 39 K HA 0.652 5.152 4.320 0.054 -0.148 0.241 39 K C -2.193 174.438 176.600 0.052 0.000 0.994 39 K CA -2.043 54.271 56.287 0.046 0.000 0.839 39 K CB 4.687 37.215 32.500 0.047 0.000 1.244 39 K HN -0.199 7.956 8.250 0.019 0.107 0.443 40 L N 2.263 123.533 121.223 0.078 0.000 2.343 40 L HA 0.461 4.999 4.340 0.112 -0.130 0.278 40 L C -2.158 174.806 176.870 0.156 0.000 0.996 40 L CA -1.219 53.693 54.840 0.120 0.000 0.831 40 L CB 2.882 45.019 42.059 0.130 0.000 1.232 40 L HN -0.005 8.272 8.230 0.079 0.000 0.413 41 S N 6.568 122.343 115.700 0.126 0.000 2.437 41 S HA 0.856 5.527 4.470 0.007 -0.197 0.305 41 S C -0.580 174.093 174.600 0.123 0.000 1.109 41 S CA -1.905 56.331 58.200 0.061 0.000 1.099 41 S CB 1.677 64.882 63.200 0.010 0.000 1.004 41 S HN 0.211 8.590 8.310 0.115 0.000 0.475 42 F N 1.549 121.531 119.950 0.053 0.000 2.458 42 F HA 0.700 5.420 4.527 0.049 -0.164 0.336 42 F C -1.289 174.569 175.800 0.096 0.000 1.114 42 F CA -2.914 55.117 58.000 0.053 0.000 0.987 42 F CB 2.289 41.286 39.000 -0.006 0.000 1.130 42 F HN 0.559 8.613 8.300 -0.409 0.000 0.458 43 S N 1.645 117.492 115.700 0.245 0.000 2.672 43 S HA 0.524 5.199 4.470 0.036 -0.183 0.276 43 S C 0.173 174.930 174.600 0.262 0.000 1.207 43 S CA -2.533 55.771 58.200 0.173 0.000 1.002 43 S CB 2.239 65.558 63.200 0.198 0.000 0.998 43 S HN -0.034 8.355 8.310 0.324 0.116 0.542 44 D N 2.355 122.848 120.400 0.154 0.000 2.363 44 D HA -0.110 4.683 4.640 0.254 0.000 0.240 44 D C -0.490 175.849 176.300 0.065 0.000 1.236 44 D CA 0.499 54.587 54.000 0.147 0.000 0.927 44 D CB 0.965 41.805 40.800 0.067 0.000 1.150 44 D HN -0.198 8.222 8.370 0.083 0.000 0.458 45 D N -2.038 118.349 120.400 -0.023 0.000 2.648 45 D HA -0.186 4.530 4.640 -0.234 -0.217 0.229 45 D C 0.675 176.939 176.300 -0.060 0.000 1.119 45 D CA 1.908 55.838 54.000 -0.118 0.000 0.850 45 D CB 0.040 40.773 40.800 -0.111 0.000 1.169 45 D HN 0.065 8.438 8.370 0.005 0.000 0.489 46 I N -1.629 118.901 120.570 -0.066 0.000 3.956 46 I HA 0.182 4.328 4.170 -0.039 0.000 0.333 46 I C -0.040 176.054 176.117 -0.039 0.000 1.302 46 I CA 0.375 61.649 61.300 -0.043 0.000 1.122 46 I CB 0.173 38.154 38.000 -0.031 0.000 1.013 46 I HN -0.047 8.103 8.210 -0.099 0.000 0.405 47 E N -2.006 118.168 120.200 -0.044 0.000 2.527 47 E HA 0.044 4.380 4.350 -0.023 0.000 0.211 47 E C 0.159 176.742 176.600 -0.027 0.000 1.031 47 E CA 0.085 56.468 56.400 -0.028 0.000 1.654 47 E CB -0.067 29.623 29.700 -0.016 0.000 2.873 47 E HN -0.110 8.149 8.360 -0.062 0.064 1.109 48 Q N 0.213 119.988 119.800 -0.043 0.000 2.244 48 Q HA 0.162 4.490 4.340 -0.020 0.000 0.239 48 Q C -0.836 175.136 176.000 -0.045 0.000 0.890 48 Q CA -0.851 54.930 55.803 -0.037 0.000 0.964 48 Q CB 0.010 28.725 28.738 -0.038 0.000 1.076 48 Q HN -0.021 8.211 8.270 -0.064 0.000 0.447 49 T N -4.284 110.247 114.554 -0.040 0.000 2.905 49 T HA -0.185 4.142 4.350 -0.038 0.000 0.299 49 T C -0.266 174.417 174.700 -0.028 0.000 1.024 49 T CA 1.088 63.168 62.100 -0.034 0.000 1.151 49 T CB 0.310 69.162 68.868 -0.026 0.000 0.987 49 T HN -0.488 7.622 8.240 -0.036 0.109 0.535 50 M N 3.382 122.965 119.600 -0.028 0.000 2.576 50 M HA 0.106 4.571 4.480 -0.025 0.000 0.322 50 M C -1.063 175.224 176.300 -0.022 0.000 1.184 50 M CA -1.202 54.082 55.300 -0.027 0.000 0.967 50 M CB 0.128 32.706 32.600 -0.036 0.000 1.372 50 M HN 0.205 8.478 8.290 -0.028 0.000 0.509 51 E N 0.462 120.651 120.200 -0.018 0.000 2.614 51 E HA -0.173 4.168 4.350 -0.014 0.000 0.245 51 E C -0.246 176.345 176.600 -0.015 0.000 1.039 51 E CA 0.572 56.963 56.400 -0.015 0.000 0.948 51 E CB -0.530 29.162 29.700 -0.013 0.000 0.937 51 E HN -0.281 7.991 8.360 -0.019 0.077 0.498 52 E N 4.588 124.779 120.200 -0.014 0.000 2.051 52 E HA -0.161 4.181 4.350 -0.014 0.000 0.189 52 E C 0.083 176.676 176.600 -0.011 0.000 0.979 52 E CA 1.448 57.840 56.400 -0.013 0.000 0.803 52 E CB 0.290 29.981 29.700 -0.014 0.000 0.761 52 E HN 0.371 8.722 8.360 -0.015 0.000 0.451 53 D N -3.221 117.173 120.400 -0.010 0.000 2.535 53 D HA 0.112 4.747 4.640 -0.009 0.000 0.229 53 D C -1.850 174.445 176.300 -0.009 0.000 1.238 53 D CA -0.308 53.687 54.000 -0.009 0.000 0.824 53 D CB 0.762 41.557 40.800 -0.008 0.000 1.045 53 D HN -0.341 8.022 8.370 -0.011 0.000 0.500 54 N N -1.163 117.532 118.700 -0.010 0.000 2.648 54 N HA -0.282 4.616 4.740 -0.011 -0.164 0.265 54 N C -2.554 172.950 175.510 -0.009 0.000 1.100 54 N CA 0.118 53.162 53.050 -0.010 0.000 0.715 54 N CB -1.165 37.316 38.487 -0.010 0.000 0.881 54 N HN -0.089 8.220 8.380 -0.011 0.066 0.548 55 P HA 0.063 4.478 4.420 -0.007 0.000 0.306 55 P C -0.158 177.137 177.300 -0.008 0.000 1.301 55 P CA -0.802 62.293 63.100 -0.008 0.000 0.744 55 P CB 0.552 32.248 31.700 -0.007 0.000 1.400 56 L N -0.673 120.545 121.223 -0.008 0.000 1.955 56 L HA -0.293 4.041 4.340 -0.009 0.000 0.213 56 L C 2.112 178.976 176.870 -0.010 0.000 1.072 56 L CA 2.326 57.160 54.840 -0.009 0.000 0.755 56 L CB -0.388 41.665 42.059 -0.009 0.000 0.888 56 L HN -0.079 8.147 8.230 -0.007 0.000 0.432 57 G N -3.496 105.299 108.800 -0.009 0.000 3.909 57 G HA2 -0.382 3.577 3.960 -0.003 0.000 0.218 57 G HA3 -0.382 3.573 3.960 -0.009 0.000 0.218 57 G C -0.812 174.081 174.900 -0.011 0.000 1.404 57 G CA 0.063 45.158 45.100 -0.008 0.000 0.905 57 G HN -0.008 8.278 8.290 -0.007 0.000 0.589 58 S N -1.206 114.486 115.700 -0.015 0.000 3.238 58 S HA -0.385 4.075 4.470 -0.017 0.000 0.635 58 S C -0.886 173.703 174.600 -0.018 0.000 2.771 58 S CA 0.796 58.985 58.200 -0.018 0.000 2.973 58 S CB -0.138 63.048 63.200 -0.022 0.000 0.332 58 S HN -0.424 7.807 8.310 -0.014 0.071 1.788 59 L N 0.064 121.275 121.223 -0.020 0.000 2.416 59 L HA 0.360 4.697 4.340 -0.006 0.000 0.188 59 L C -0.560 176.296 176.870 -0.024 0.000 1.145 59 L CA 1.973 56.807 54.840 -0.011 0.000 0.826 59 L CB 0.482 42.539 42.059 -0.003 0.000 1.064 59 L HN 0.215 8.432 8.230 -0.022 0.000 0.490 60 C N -2.740 116.532 119.300 -0.047 0.000 2.573 60 C HA -0.073 4.313 4.460 -0.123 0.000 0.369 60 C C 0.101 174.984 174.990 -0.179 0.000 1.205 60 C CA -0.908 58.044 59.018 -0.110 0.000 1.535 60 C CB -0.623 27.066 27.740 -0.085 0.000 2.159 60 C HN -0.053 8.157 8.230 -0.034 0.000 0.558 61 R N 5.688 126.021 120.500 -0.278 0.000 2.153 61 R HA -0.042 4.207 4.340 -0.151 0.000 0.218 61 R C -0.019 175.988 176.300 -0.489 0.000 1.072 61 R CA 0.263 56.189 56.100 -0.289 0.000 0.990 61 R CB 0.902 31.104 30.300 -0.163 0.000 0.889 61 R HN -0.111 7.989 8.270 -0.283 0.000 0.452 62 G N -3.595 104.647 108.800 -0.929 0.000 2.556 62 G HA2 0.241 4.007 3.960 -0.323 0.000 0.294 62 G HA3 0.241 3.685 3.960 -0.860 0.000 0.294 62 G C -3.295 171.234 174.900 -0.619 0.000 1.516 62 G CA 0.008 44.637 45.100 -0.785 0.000 0.824 62 G HN -0.735 6.941 8.290 -0.977 0.028 0.535 63 I N 0.973 121.476 120.570 -0.113 0.000 2.619 63 I HA 0.731 5.178 4.170 0.061 -0.240 0.292 63 I C -0.971 175.228 176.117 0.136 0.000 1.100 63 I CA -1.531 59.788 61.300 0.033 0.000 1.043 63 I CB 4.189 42.191 38.000 0.004 0.000 1.239 63 I HN 0.035 8.224 8.210 -0.035 0.000 0.420 64 L N 5.145 126.453 121.223 0.142 0.000 2.262 64 L HA 0.315 4.719 4.340 0.106 0.000 0.288 64 L C 0.418 177.346 176.870 0.097 0.000 1.035 64 L CA -1.609 53.275 54.840 0.073 0.000 0.820 64 L CB -0.674 41.340 42.059 -0.074 0.000 1.204 64 L HN 0.648 8.861 8.230 0.156 0.110 0.424 65 D N 7.136 127.635 120.400 0.165 0.000 2.228 65 D HA -0.307 4.397 4.640 0.107 0.000 0.203 65 D C 0.640 177.026 176.300 0.143 0.000 0.988 65 D CA 2.794 56.883 54.000 0.148 0.000 0.864 65 D CB 0.282 41.182 40.800 0.167 0.000 0.928 65 D HN 0.599 9.103 8.370 0.223 0.000 0.469 66 L N -5.976 115.359 121.223 0.185 0.000 4.813 66 L HA -0.416 4.036 4.340 0.187 0.000 0.434 66 L C -0.294 176.680 176.870 0.174 0.000 1.106 66 L CA 0.722 55.660 54.840 0.163 0.000 0.991 66 L CB -1.407 40.702 42.059 0.084 0.000 2.005 66 L HN -0.041 8.284 8.230 0.223 0.039 0.817 67 N N -4.070 114.737 118.700 0.177 0.000 2.254 67 N HA 0.042 4.842 4.740 0.099 0.000 0.190 67 N C -0.341 175.237 175.510 0.114 0.000 1.107 67 N CA 0.906 54.027 53.050 0.119 0.000 0.869 67 N CB 1.053 39.591 38.487 0.084 0.000 0.983 67 N HN -0.116 8.287 8.380 0.204 0.099 0.487 68 T N -6.220 108.432 114.554 0.164 0.000 3.839 68 T HA 0.243 4.610 4.350 0.029 0.000 0.230 68 T C -2.104 172.552 174.700 -0.074 0.000 1.095 68 T CA -1.166 60.956 62.100 0.038 0.000 1.470 68 T CB 0.205 69.050 68.868 -0.038 0.000 0.881 68 T HN -0.586 7.777 8.240 0.284 0.048 0.637 69 Y N 0.817 121.168 120.300 0.085 0.000 2.689 69 Y HA 0.217 4.925 4.550 0.098 -0.099 0.333 69 Y C -2.020 173.949 175.900 0.116 0.000 1.190 69 Y CA -0.685 57.477 58.100 0.103 0.000 1.063 69 Y CB 4.969 43.499 38.460 0.117 0.000 1.294 69 Y HN -0.309 8.111 8.280 0.234 0.000 0.466 70 N N -0.167 118.733 118.700 0.332 0.000 2.310 70 N HA 0.264 5.170 4.740 0.276 0.000 0.292 70 N C -1.874 173.778 175.510 0.237 0.000 1.049 70 N CA -0.630 52.575 53.050 0.259 0.000 0.849 70 N CB 2.840 41.445 38.487 0.195 0.000 1.532 70 N HN 0.109 8.745 8.380 0.414 -0.007 0.479 71 V N 3.412 123.455 119.914 0.215 0.000 2.439 71 V HA 0.420 4.809 4.120 0.163 -0.171 0.282 71 V C -0.328 175.787 176.094 0.035 0.000 1.039 71 V CA -0.553 61.836 62.300 0.147 0.000 0.913 71 V CB 1.290 33.203 31.823 0.149 0.000 0.983 71 V HN 0.289 8.642 8.190 0.272 0.000 0.460 72 V N 3.065 122.971 119.914 -0.013 0.000 2.569 72 V HA 0.378 4.368 4.120 -0.217 0.000 0.301 72 V C -1.818 174.021 176.094 -0.425 0.000 1.044 72 V CA -2.284 59.913 62.300 -0.172 0.000 0.874 72 V CB 2.293 34.054 31.823 -0.102 0.000 1.002 72 V HN 0.269 8.488 8.190 0.049 0.000 0.424 73 K N 8.877 128.853 120.400 -0.706 0.000 2.294 73 K HA -0.107 2.730 4.320 -2.472 0.000 0.288 73 K C -0.497 175.667 176.600 -0.727 0.000 1.072 73 K CA 0.123 55.611 56.287 -1.332 0.000 0.960 73 K CB -0.735 31.073 32.500 -1.152 0.000 1.043 73 K HN 0.389 8.326 8.250 -0.523 0.000 0.455 74 A N 9.081 131.527 122.820 -0.622 0.000 2.404 74 A HA 0.302 4.467 4.320 -0.258 0.000 0.273 74 A C -2.343 175.089 177.584 -0.253 0.000 1.144 74 A CA -2.309 49.537 52.037 -0.319 0.000 0.806 74 A CB -0.480 18.398 19.000 -0.202 0.000 1.080 74 A HN 0.692 8.288 8.150 -0.769 0.093 0.509 75 P HA 0.045 4.413 4.420 -0.086 0.000 0.276 75 P C -0.292 176.951 177.300 -0.095 0.000 1.244 75 P CA -0.224 62.809 63.100 -0.111 0.000 0.801 75 P CB 0.954 32.599 31.700 -0.092 0.000 1.006 76 Q N -4.020 115.733 119.800 -0.079 0.000 2.393 76 Q HA -0.428 3.831 4.340 -0.136 0.000 0.235 76 Q C 0.214 176.124 176.000 -0.150 0.000 0.823 76 Q CA 1.359 57.093 55.803 -0.116 0.000 1.284 76 Q CB -1.068 27.615 28.738 -0.092 0.000 1.669 76 Q HN 0.329 8.574 8.270 -0.041 0.000 0.597 77 G N -1.451 107.265 108.800 -0.139 0.000 2.682 77 G HA2 -0.397 3.592 3.960 -0.095 0.000 0.256 77 G HA3 -0.397 3.536 3.960 -0.185 -0.084 0.256 77 G C -1.879 172.963 174.900 -0.096 0.000 1.333 77 G CA -0.084 44.938 45.100 -0.130 0.000 0.904 77 G HN -0.385 7.761 8.290 -0.109 0.079 0.569 78 K N 0.875 121.247 120.400 -0.046 0.000 2.525 78 K HA 0.081 4.343 4.320 -0.096 0.000 0.254 78 K C -1.244 175.369 176.600 0.022 0.000 0.934 78 K CA -0.986 55.272 56.287 -0.048 0.000 0.802 78 K CB 2.777 35.234 32.500 -0.072 0.000 1.295 78 K HN 0.052 8.285 8.250 -0.028 0.000 0.433 79 N N 2.237 120.873 118.700 -0.107 0.000 2.537 79 N HA -0.382 4.283 4.740 -0.124 0.000 0.286 79 N C -0.324 175.285 175.510 0.164 0.000 1.245 79 N CA 1.081 54.083 53.050 -0.080 0.000 0.704 79 N CB -0.425 37.788 38.487 -0.457 0.000 0.910 79 N HN 0.794 9.082 8.380 -0.154 0.000 0.542 80 Q N -5.797 114.034 119.800 0.052 0.000 2.452 80 Q HA -0.377 3.957 4.340 -0.010 0.000 0.248 80 Q C -1.230 174.740 176.000 -0.049 0.000 0.874 80 Q CA 1.671 57.494 55.803 0.034 0.000 1.208 80 Q CB -0.919 27.885 28.738 0.110 0.000 1.569 80 Q HN 0.486 8.754 8.270 -0.005 0.000 0.579 81 K N -3.325 117.022 120.400 -0.087 0.000 2.258 81 K HA 0.209 4.348 4.320 -0.301 0.000 0.236 81 K C -1.076 175.358 176.600 -0.276 0.000 1.008 81 K CA -1.759 54.386 56.287 -0.237 0.000 0.869 81 K CB 1.950 34.278 32.500 -0.287 0.000 1.171 81 K HN -0.607 7.476 8.250 -0.033 0.148 0.447 82 S N -1.142 114.289 115.700 -0.448 0.000 2.619 82 S HA 0.090 4.428 4.470 -0.404 -0.111 0.238 82 S C -1.481 172.736 174.600 -0.639 0.000 1.068 82 S CA 0.425 58.240 58.200 -0.640 0.000 0.926 82 S CB 1.093 63.697 63.200 -0.993 0.000 0.864 82 S HN 0.410 8.432 8.310 -0.481 0.000 0.493 83 F N 0.024 119.931 119.950 -0.071 0.000 2.500 83 F HA 0.251 4.744 4.527 -0.056 0.000 0.349 83 F C -2.108 173.681 175.800 -0.019 0.000 1.127 83 F CA -1.667 56.318 58.000 -0.024 0.000 0.998 83 F CB 0.983 40.024 39.000 0.069 0.000 1.237 83 F HN -0.573 7.492 8.300 -0.393 0.000 0.439 84 V N 0.967 120.917 119.914 0.060 0.000 2.962 84 V HA 0.635 4.994 4.120 0.149 -0.150 0.313 84 V C -1.841 174.152 176.094 -0.168 0.000 1.099 84 V CA -1.783 60.540 62.300 0.038 0.000 0.971 84 V CB 4.836 36.684 31.823 0.043 0.000 1.028 84 V HN -0.026 8.147 8.190 -0.028 0.000 0.430 85 F N 3.221 122.969 119.950 -0.336 0.000 2.540 85 F HA 0.578 5.091 4.527 -0.329 -0.184 0.317 85 F C -0.788 175.014 175.800 0.003 0.000 1.104 85 F CA -1.403 56.355 58.000 -0.404 0.000 0.913 85 F CB 4.241 42.583 39.000 -1.098 0.000 1.170 85 F HN 0.045 8.450 8.300 0.174 0.000 0.450 86 I N 0.754 121.406 120.570 0.137 0.000 2.441 86 I HA 0.575 5.146 4.170 0.349 -0.191 0.295 86 I C -1.181 175.083 176.117 0.245 0.000 0.994 86 I CA -1.495 59.939 61.300 0.223 0.000 1.144 86 I CB 3.000 41.065 38.000 0.107 0.000 1.314 86 I HN 0.747 8.948 8.210 -0.015 0.000 0.445 87 L N 5.870 127.298 121.223 0.342 0.000 2.295 87 L HA 0.501 5.240 4.340 0.294 -0.222 0.285 87 L C -0.667 176.450 176.870 0.411 0.000 1.035 87 L CA -1.297 53.755 54.840 0.353 0.000 0.806 87 L CB 1.486 43.721 42.059 0.294 0.000 1.214 87 L HN 0.608 9.087 8.230 0.415 0.000 0.426 88 E N 3.327 123.759 120.200 0.386 0.000 2.141 88 E HA 0.417 4.901 4.350 0.223 0.000 0.259 88 E C -2.170 174.492 176.600 0.103 0.000 0.883 88 E CA -3.328 53.214 56.400 0.237 0.000 0.744 88 E CB 1.560 31.343 29.700 0.138 0.000 1.150 88 E HN 0.470 9.007 8.360 0.370 0.045 0.420 89 P HA -0.032 3.693 4.420 -1.521 -0.217 0.268 89 P C -0.768 176.354 177.300 -0.297 0.000 1.208 89 P CA 0.086 62.762 63.100 -0.707 0.000 0.777 89 P CB 0.697 32.057 31.700 -0.567 0.000 0.875 90 K N -0.519 119.711 120.400 -0.285 0.000 2.438 90 K HA 0.110 4.380 4.320 -0.084 0.000 0.206 90 K C 0.728 177.268 176.600 -0.099 0.000 1.081 90 K CA -0.652 55.562 56.287 -0.121 0.000 1.053 90 K CB 0.514 32.978 32.500 -0.061 0.000 0.908 90 K HN 0.316 8.228 8.250 -0.419 0.086 0.556 91 Q N -0.163 119.555 119.800 -0.136 0.000 1.967 91 Q HA -0.210 4.097 4.340 -0.056 0.000 0.202 91 Q C 0.911 176.881 176.000 -0.049 0.000 0.985 91 Q CA 2.499 58.255 55.803 -0.078 0.000 0.839 91 Q CB 0.283 28.975 28.738 -0.077 0.000 0.906 91 Q HN -0.181 7.969 8.270 -0.223 -0.013 0.423 92 Q N -5.221 114.549 119.800 -0.050 0.000 1.640 92 Q HA 0.101 4.426 4.340 -0.024 0.000 0.145 92 Q C -0.124 175.862 176.000 -0.024 0.000 0.516 92 Q CA 0.170 55.956 55.803 -0.028 0.000 0.836 92 Q CB 1.711 30.439 28.738 -0.016 0.000 0.912 92 Q HN -0.205 8.320 8.270 -0.069 -0.297 0.207 93 G N 0.358 109.148 108.800 -0.018 0.000 4.379 93 G HA2 0.326 4.281 3.960 -0.008 0.000 0.290 93 G HA3 0.326 4.285 3.960 -0.001 0.000 0.290 93 G C -1.420 173.479 174.900 -0.001 0.000 1.065 93 G CA -0.304 44.791 45.100 -0.007 0.000 0.833 93 G HN -0.142 8.138 8.290 -0.016 0.000 0.512 94 D N 1.068 121.460 120.400 -0.014 0.000 2.368 94 D HA 0.086 4.741 4.640 0.025 0.000 0.240 94 D C -1.502 174.820 176.300 0.035 0.000 1.169 94 D CA -1.444 52.561 54.000 0.008 0.000 0.906 94 D CB 0.055 40.843 40.800 -0.020 0.000 1.187 94 D HN -0.524 7.823 8.370 -0.038 0.000 0.435 95 P HA 0.224 4.687 4.420 0.072 0.000 0.281 95 P C -2.400 174.992 177.300 0.153 0.000 1.249 95 P CA -1.508 61.648 63.100 0.093 0.000 0.810 95 P CB -0.197 31.553 31.700 0.083 0.000 1.008 96 P HA 0.331 5.055 4.420 0.289 -0.131 0.278 96 P C -1.692 175.710 177.300 0.170 0.000 1.266 96 P CA -1.162 62.056 63.100 0.198 0.000 0.807 96 P CB 2.390 34.176 31.700 0.144 0.000 1.094 97 V N -0.591 119.440 119.914 0.195 0.000 2.686 97 V HA 0.242 4.353 4.120 -0.016 0.000 0.306 97 V C -1.496 174.643 176.094 0.074 0.000 1.065 97 V CA -1.064 61.267 62.300 0.051 0.000 0.894 97 V CB 3.602 35.408 31.823 -0.028 0.000 1.004 97 V HN -0.118 8.236 8.190 0.274 0.000 0.424 98 E N 5.113 125.279 120.200 -0.057 0.000 2.231 98 E HA 0.481 5.140 4.350 0.289 -0.135 0.277 98 E C -0.651 175.959 176.600 0.017 0.000 0.999 98 E CA -1.148 55.327 56.400 0.124 0.000 0.827 98 E CB 1.846 31.641 29.700 0.158 0.000 1.101 98 E HN 0.417 8.723 8.360 -0.090 0.000 0.393 99 F N 1.523 121.738 119.950 0.442 0.000 2.603 99 F HA 0.865 5.941 4.527 0.618 -0.178 0.317 99 F C -1.097 175.012 175.800 0.516 0.000 1.066 99 F CA -1.842 56.495 58.000 0.562 0.000 0.941 99 F CB 5.048 44.416 39.000 0.612 0.000 1.291 99 F HN 0.435 9.135 8.300 0.667 0.000 0.472 100 A N -1.614 121.540 122.820 0.557 0.000 2.610 100 A HA 0.778 5.418 4.320 0.324 -0.126 0.291 100 A C -2.314 175.351 177.584 0.136 0.000 1.086 100 A CA -0.603 51.498 52.037 0.106 0.000 0.677 100 A CB 3.467 21.936 19.000 -0.886 0.000 1.278 100 A HN 0.394 8.928 8.150 0.640 0.000 0.414 101 T N -3.903 110.694 114.554 0.072 0.000 2.669 101 T HA 0.354 4.745 4.350 0.068 0.000 0.283 101 T C -0.727 173.922 174.700 -0.085 0.000 1.019 101 T CA -1.944 60.184 62.100 0.047 0.000 1.039 101 T CB 2.212 71.178 68.868 0.164 0.000 1.374 101 T HN 0.047 8.345 8.240 0.098 0.000 0.523 102 D N -1.640 118.745 120.400 -0.024 0.000 2.503 102 D HA 0.255 4.858 4.640 -0.063 0.000 0.218 102 D C -0.050 176.300 176.300 0.083 0.000 1.183 102 D CA 0.244 54.227 54.000 -0.028 0.000 0.827 102 D CB 1.740 42.489 40.800 -0.086 0.000 1.034 102 D HN 0.286 8.684 8.370 0.047 0.000 0.510 103 R N -1.124 119.451 120.500 0.125 0.000 2.764 103 R HA 0.175 4.587 4.340 0.120 0.000 0.270 103 R C -0.394 175.954 176.300 0.080 0.000 1.014 103 R CA -1.132 55.035 56.100 0.111 0.000 0.904 103 R CB 2.660 33.012 30.300 0.086 0.000 1.236 103 R HN -0.590 7.703 8.270 0.132 0.057 0.466 104 V N 0.005 119.925 119.914 0.010 0.000 2.591 104 V HA -0.193 3.815 4.120 -0.188 0.000 0.249 104 V C 1.197 177.327 176.094 0.059 0.000 1.053 104 V CA 2.634 64.894 62.300 -0.066 0.000 1.068 104 V CB 0.308 32.060 31.823 -0.117 0.000 0.689 104 V HN 0.416 8.622 8.190 0.027 0.000 0.462 105 E N 0.722 120.953 120.200 0.052 0.000 2.028 105 E HA -0.225 4.162 4.350 0.061 0.000 0.190 105 E C 2.087 178.755 176.600 0.114 0.000 0.984 105 E CA 3.207 59.648 56.400 0.068 0.000 0.800 105 E CB -1.010 28.711 29.700 0.034 0.000 0.758 105 E HN 0.421 8.803 8.360 0.037 0.000 0.448 106 E N -1.797 118.475 120.200 0.120 0.000 2.160 106 E HA -0.247 4.222 4.350 0.198 0.000 0.195 106 E C 2.269 178.956 176.600 0.146 0.000 0.991 106 E CA 2.496 58.999 56.400 0.170 0.000 0.810 106 E CB -0.888 28.913 29.700 0.169 0.000 0.742 106 E HN 0.350 8.773 8.360 0.104 0.000 0.466 107 L N 0.279 121.591 121.223 0.148 0.000 1.988 107 L HA -0.334 4.120 4.340 0.190 0.000 0.207 107 L C 1.330 178.282 176.870 0.136 0.000 1.071 107 L CA 3.461 58.425 54.840 0.208 0.000 0.744 107 L CB -0.022 42.181 42.059 0.241 0.000 0.893 107 L HN -0.742 7.469 8.230 0.144 0.105 0.433 108 F N -2.100 117.866 119.950 0.026 0.000 2.269 108 F HA -0.415 4.114 4.527 0.003 0.000 0.301 108 F C 2.486 178.260 175.800 -0.042 0.000 1.082 108 F CA 3.858 61.854 58.000 -0.006 0.000 1.360 108 F CB 0.077 39.067 39.000 -0.016 0.000 1.041 108 F HN -0.352 8.153 8.300 0.341 0.000 0.512 109 E N 0.186 120.455 120.200 0.115 0.000 2.021 109 E HA -0.268 4.077 4.350 -0.007 0.000 0.189 109 E C 2.026 178.532 176.600 -0.156 0.000 0.980 109 E CA 3.080 59.466 56.400 -0.024 0.000 0.803 109 E CB -0.598 29.072 29.700 -0.050 0.000 0.766 109 E HN 0.051 8.379 8.360 0.144 0.119 0.449 110 W N -1.292 119.840 121.300 -0.279 0.000 2.381 110 W HA -0.270 4.209 4.660 -0.301 0.000 0.301 110 W C 2.665 178.863 176.519 -0.535 0.000 1.205 110 W CA 3.690 60.773 57.345 -0.438 0.000 1.285 110 W CB 0.313 29.404 29.460 -0.615 0.000 1.133 110 W HN -0.218 7.999 8.180 0.062 0.000 0.521 111 F N -3.098 116.734 119.950 -0.196 0.000 2.293 111 F HA -0.270 3.996 4.527 -0.434 0.000 0.297 111 F C 2.249 177.825 175.800 -0.373 0.000 1.089 111 F CA 2.819 60.507 58.000 -0.520 0.000 1.377 111 F CB -0.388 37.816 39.000 -1.328 0.000 1.051 111 F HN 0.094 8.172 8.300 -0.369 0.000 0.511 112 Q N -0.517 119.213 119.800 -0.118 0.000 2.167 112 Q HA -0.355 3.948 4.340 -0.061 0.000 0.202 112 Q C 1.945 177.931 176.000 -0.023 0.000 0.970 112 Q CA 2.791 58.562 55.803 -0.054 0.000 0.855 112 Q CB -0.463 28.285 28.738 0.016 0.000 0.911 112 Q HN -0.519 7.679 8.270 -0.121 0.000 0.438 113 S N 0.872 116.526 115.700 -0.076 0.000 2.355 113 S HA -0.228 4.206 4.470 -0.061 0.000 0.222 113 S C 2.299 176.876 174.600 -0.038 0.000 1.031 113 S CA 2.896 61.044 58.200 -0.087 0.000 0.993 113 S CB -0.466 62.612 63.200 -0.203 0.000 0.859 113 S HN -0.656 7.571 8.310 -0.115 0.014 0.453 114 I N 0.917 121.465 120.570 -0.036 0.000 2.335 114 I HA -0.525 3.638 4.170 -0.011 0.000 0.251 114 I C 2.191 178.341 176.117 0.056 0.000 1.129 114 I CA 3.440 64.735 61.300 -0.008 0.000 1.402 114 I CB -0.265 37.706 38.000 -0.049 0.000 1.069 114 I HN -0.426 7.747 8.210 -0.062 0.000 0.424 115 R N -1.416 119.134 120.500 0.082 0.000 2.119 115 R HA -0.174 4.364 4.340 0.250 -0.048 0.222 115 R C 2.340 178.774 176.300 0.223 0.000 1.088 115 R CA 2.886 59.105 56.100 0.197 0.000 0.984 115 R CB -0.115 30.280 30.300 0.158 0.000 0.884 115 R HN -0.486 7.702 8.270 0.038 0.106 0.447 116 E N -3.316 116.959 120.200 0.125 0.000 2.333 116 E HA -0.221 4.204 4.350 0.124 0.000 0.198 116 E C 0.841 177.482 176.600 0.068 0.000 1.007 116 E CA 2.244 58.700 56.400 0.093 0.000 0.845 116 E CB -0.285 29.438 29.700 0.038 0.000 0.766 116 E HN -0.338 7.839 8.360 0.079 0.231 0.507 117 I N -6.920 113.693 120.570 0.072 0.000 3.616 117 I HA 0.042 4.236 4.170 0.041 0.000 0.296 117 I C 0.795 176.962 176.117 0.084 0.000 1.226 117 I CA 1.084 62.419 61.300 0.058 0.000 1.394 117 I CB 1.881 39.907 38.000 0.043 0.000 1.171 117 I HN -0.947 7.151 8.210 0.081 0.161 0.442 118 T N -3.259 111.372 114.554 0.130 0.000 2.990 118 T HA -0.080 4.458 4.350 0.137 -0.106 0.237 118 T C 0.295 175.114 174.700 0.198 0.000 1.009 118 T CA 0.975 63.175 62.100 0.167 0.000 1.195 118 T CB 1.044 70.036 68.868 0.206 0.000 0.885 118 T HN -0.523 7.721 8.240 0.139 0.080 0.424 119 W N 3.724 125.056 121.300 0.053 0.000 2.341 119 W HA -0.341 4.351 4.660 0.052 0.000 0.283 119 W C -0.917 175.624 176.519 0.036 0.000 1.215 119 W CA 1.373 58.747 57.345 0.047 0.000 1.211 119 W CB 0.385 29.874 29.460 0.048 0.000 1.131 119 W HN -0.234 8.111 8.180 0.383 0.065 0.552 120 K N -3.136 117.245 120.400 -0.031 0.000 2.443 120 K HA 0.228 4.368 4.320 -0.301 0.000 0.252 120 K C -2.299 174.266 176.600 -0.059 0.000 0.933 120 K CA -0.961 55.241 56.287 -0.142 0.000 0.792 120 K CB 2.361 34.822 32.500 -0.064 0.000 1.185 120 K HN -0.411 7.870 8.250 0.118 0.039 0.425 121 I N -0.678 119.841 120.570 -0.084 0.000 2.529 121 I HA 0.309 4.467 4.170 -0.021 0.000 0.284 121 I C -1.577 174.512 176.117 -0.047 0.000 1.088 121 I CA -0.691 60.583 61.300 -0.043 0.000 1.062 121 I CB 1.897 39.878 38.000 -0.031 0.000 1.218 121 I HN 0.034 8.165 8.210 -0.132 0.000 0.442 122 D N 7.554 127.936 120.400 -0.031 0.000 2.392 122 D HA 0.208 4.827 4.640 -0.036 0.000 0.228 122 D C -0.569 175.719 176.300 -0.019 0.000 1.074 122 D CA -0.351 53.632 54.000 -0.028 0.000 0.838 122 D CB 0.507 41.293 40.800 -0.023 0.000 1.067 122 D HN 0.178 8.535 8.370 -0.022 0.000 0.511 123 T N 5.440 119.982 114.554 -0.020 0.000 3.170 123 T HA 0.270 4.614 4.350 -0.011 0.000 0.315 123 T C -1.433 173.258 174.700 -0.014 0.000 0.967 123 T CA 0.277 62.369 62.100 -0.014 0.000 1.024 123 T CB 0.921 69.782 68.868 -0.011 0.000 1.018 123 T HN 0.223 8.448 8.240 -0.025 0.000 0.449 124 K N 0.000 120.393 120.400 -0.011 0.000 2.780 124 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 124 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 124 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 124 K HN 0.000 8.244 8.250 -0.010 0.000 0.543